Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.
Compound
| ID: | 423 | |
|---|---|---|
| Name: | trans-beta-ocimene | |
| Description: | SMILES changed, was: CC(=C)CCC=C(C)C=C | |
| Labels: | ||
| CAS: | 3779-61-1 | |
| InChi Code: | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 9.6 |
experimental value |
| 9.67 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 9.6 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 9.683 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 9.578 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 10.02 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.003 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 10.019 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 9.98 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8040567 | US EPA CompTox Dashboard |